6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C22H30FN5O4S — CID 170267728

IUPAC6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(F)c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC(O)C23CC3)c1=O
InChIInChI=1S/C22H30FN5O4S/c1-13(23)16-11-14-12-24-21(25-15-5-9-27(10-6-15)33(2,31)32)26-19(14)28(20(16)30)17-3-4-18(29)22(17)7-8-22/h11-13,15,17-18,29H,3-10H2,1-2H3,(H,24,25,26)/t13?,17-,18?/m1/s1
InChIKeyDRIAZOZQGBYRIO-LKGZKJKYSA-N
MW479.58 g/mol
LogP2.13
Rot. Bonds5

About 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170267728) has the molecular formula C22H30FN5O4S and a molecular weight of 479.58 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID170267728
Molecular FormulaC22H30FN5O4S
Molecular Weight479.58 g/mol
Exact Mass479.20
IUPAC Name6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(F)c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC(O)C23CC3)c1=O
InChIInChI=1S/C22H30FN5O4S/c1-13(23)16-11-14-12-24-21(25-15-5-9-27(10-6-15)33(2,31)32)26-19(14)28(20(16)30)17-3-4-18(29)22(17)7-8-22/h11-13,15,17-18,29H,3-10H2,1-2H3,(H,24,25,26)/t13?,17-,18?/m1/s1
InChIKeyDRIAZOZQGBYRIO-LKGZKJKYSA-N
XLogP2.13
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

8-[(4S,7R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170268236
6-(difluoromethyl)-8-[2-hydroxy-2-(1,2,4-triazol-1-ylsulfonylmethyl)cyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164925588
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
CID 174093131
CID 174093131
6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(3-methylbut-2-enylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 166904044
2-[[1-[(E)-but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 166904025
6-[deuterio(difluoro)methyl]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[3,3,5,5-tetradeuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009361
6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 170158909
8-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501

Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 170267728) is 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CC(F)c1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC(O)C23CC3)c1=O.
What is the InChIKey of 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DRIAZOZQGBYRIO-LKGZKJKYSA-N. The full InChI is InChI=1S/C22H30FN5O4S/c1-13(23)16-11-14-12-24-21(25-15-5-9-27(10-6-15)33(2,31)32)26-19(14)28(20(16)30)17-3-4-18(29)22(17)7-8-22/h11-13,15,17-18,29H,3-10H2,1-2H3,(H,24,25,26)/t13?,17-,18?/m1/s1.
What are the key properties of 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 479.58 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170267728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).